data_0TN # _chem_comp.id 0TN _chem_comp.name "Delta-Ru(phen)2(dppz) complex" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H26 N8 Ru" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2012-06-07 _chem_comp.pdbx_modified_date 2026-07-31 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 743.779 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0TN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4E87 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm ? # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 0TN RU RU RU ? 0 N N N N N N 4.360 23.241 4.493 -1.562 0.239 1.438 RU 0TN 1 0TN C1 C1 C 0 1 Y N N N N N 2.869 21.126 3.751 -0.885 -0.190 -1.342 C1 0TN 2 0TN N1 N1 N 0 1 Y N N N N N 4.942 21.901 3.238 -0.924 1.802 0.079 N1 0TN 3 0TN C2 C2 C 0 1 Y N N N N N 1.694 22.236 5.416 -2.147 -2.016 -0.768 C2 0TN 4 0TN N2 N2 N 0 1 Y N N N N N 2.879 22.152 4.739 -1.698 -0.808 -0.456 N2 0TN 5 0TN C3 C3 C 0 1 Y N N N N N 0.636 21.347 5.192 -1.704 -2.756 -1.869 C3 0TN 6 0TN N3 N3 N 0 1 Y N N N N N 0.828 18.318 2.341 0.928 -0.849 -4.478 N3 0TN 7 0TN C4 C4 C 0 1 Y N N N N N 0.647 20.288 4.290 -0.832 -2.165 -2.739 C4 0TN 8 0TN N4 N4 N 0 1 Y N N N N N 3.130 18.045 0.797 1.759 1.801 -3.962 N4 0TN 9 0TN C5 C5 C 0 1 Y N N N N N 1.792 20.195 3.522 -0.406 -0.853 -2.498 C5 0TN 10 0TN N5 N5 N 0 1 Y N N N N N 3.783 24.505 5.748 -0.127 0.043 3.787 N5 0TN 11 0TN C6 C6 C 0 1 Y N N N N N 1.887 19.176 2.541 0.510 -0.178 -3.410 C6 0TN 12 0TN C7 C7 C 0 1 Y N N N N N 3.065 19.037 1.762 0.924 1.162 -3.146 C7 0TN 13 0TN C8 C8 C 0 1 Y N N N N N 4.118 19.929 1.990 0.432 1.855 -1.953 C8 0TN 14 0TN N8 N8 N 0 1 Y N N N N N 5.109 22.362 6.025 -2.125 1.670 2.949 N8 0TN 15 0TN C9 C9 C 0 1 Y N N N N N 5.306 19.814 1.248 0.819 3.167 -1.653 C9 0TN 16 0TN N9 N9 N 0 1 Y N N N N N 5.862 24.309 4.176 0.562 -0.296 1.318 N9 0TN 17 0TN C10 C10 C 0 1 Y N N N N N 4.028 20.946 2.989 -0.461 1.202 -1.053 C10 0TN 18 0TN C11 C11 C 0 1 Y N N N N N 6.292 20.794 1.549 0.332 3.769 -0.525 C11 0TN 19 0TN C12 C12 C 0 1 Y N N N N N 6.066 21.770 2.526 -0.546 3.055 0.301 C12 0TN 20 0TN N12 N12 N 0 1 Y N N N N N 3.654 24.155 2.986 -1.652 -1.680 2.281 N12 0TN 21 0TN C13 C13 C 0 1 Y N N N N N 2.084 17.222 0.614 2.206 1.123 -5.045 C13 0TN 22 0TN C14 C14 C 0 1 Y N N N N N 2.156 16.203 -0.361 3.107 1.745 -5.951 C14 0TN 23 0TN C15 C15 C 0 1 Y N N N N N 0.914 17.351 1.385 1.786 -0.216 -5.305 C15 0TN 24 0TN C16 C16 C 0 1 Y N N N N N -0.174 16.479 1.193 2.277 -0.889 -6.457 C16 0TN 25 0TN C17 C17 C 0 1 Y N N N N N -0.090 15.484 0.220 3.145 -0.260 -7.293 C17 0TN 26 0TN C18 C18 C 0 1 Y N N N N N 1.080 15.327 -0.525 3.562 1.064 -7.039 C18 0TN 27 0TN C19 C19 C 0 1 Y N N N N N 4.155 24.244 7.051 -0.598 0.981 4.657 C19 0TN 28 0TN C20 C20 C 0 1 Y N N N N N 3.013 25.620 5.618 0.847 -0.735 4.265 C20 0TN 29 0TN C21 C21 C 0 1 Y N N N N N 2.714 26.466 6.713 1.398 -0.640 5.549 C21 0TN 30 0TN C22 C22 C 0 1 Y N N N N N 3.873 25.086 8.201 -0.102 1.146 5.971 C22 0TN 31 0TN C23 C23 C 0 1 Y N N N N N 4.365 24.759 9.479 -0.648 2.156 6.819 C23 0TN 32 0TN C24 C24 C 0 1 Y N N N N N 5.120 23.544 9.548 -1.630 2.958 6.397 C24 0TN 33 0TN C25 C25 C 0 1 Y N N N N N 5.422 22.776 8.421 -2.170 2.829 5.082 C25 0TN 34 0TN C26 C26 C 0 1 Y N N N N N 4.908 23.100 7.185 -1.658 1.845 4.208 C26 0TN 35 0TN C27 C27 C 0 1 Y N N N N N 6.413 20.822 7.304 -3.675 3.472 3.352 C27 0TN 36 0TN C28 C28 C 0 1 Y N N N N N 5.940 21.263 6.095 -3.115 2.461 2.559 C28 0TN 37 0TN C29 C29 C 0 1 Y N N N N N 5.800 25.100 3.019 0.576 -1.657 1.280 C29 0TN 38 0TN C30 C30 C 0 1 Y N N N N N 7.103 24.339 4.782 1.658 0.343 0.929 C30 0TN 39 0TN C31 C31 C 0 1 Y N N N N N 8.142 25.171 4.312 2.776 -0.292 0.374 C31 0TN 40 0TN C32 C32 C 0 1 Y N N N N N 6.814 25.957 2.521 1.679 -2.377 0.769 C32 0TN 41 0TN C33 C33 C 0 1 Y N N N N N 6.619 26.767 1.383 1.636 -3.803 0.738 C33 0TN 42 0TN C34 C34 C 0 1 Y N N N N N 5.360 26.698 0.784 0.575 -4.476 1.204 C34 0TN 43 0TN C35 C35 C 0 1 Y N N N N N 4.328 25.888 1.293 -0.565 -3.794 1.740 C35 0TN 44 0TN C36 C36 C 0 1 Y N N N N N 4.578 25.040 2.392 -0.581 -2.383 1.788 C36 0TN 45 0TN C37 C37 C 0 1 Y N N N N N 2.185 24.965 1.235 -2.741 -3.775 2.732 C37 0TN 46 0TN C38 C38 C 0 1 Y N N N N N 2.469 24.160 2.358 -2.677 -2.375 2.751 C38 0TN 47 0TN C41 C41 C 0 1 Y N N N N N 3.119 26.220 8.028 0.924 0.299 6.392 C41 0TN 48 0TN C42 C42 C 0 1 Y N N N N N 6.128 21.568 8.487 -3.202 3.648 4.608 C42 0TN 49 0TN C43 C43 C 0 1 Y N N N N N 8.065 26.001 3.181 2.782 -1.644 0.302 C43 0TN 50 0TN C44 C44 C 0 1 Y N N N N N 3.111 25.809 0.650 -1.690 -4.473 2.229 C44 0TN 51 0TN H1 H1 H 0 1 N N N N N N 1.570 23.017 6.151 -2.718 -2.442 -0.156 H1 0TN 52 0TN H2 H2 H 0 1 N N N N N N -0.265 21.496 5.768 -2.010 -3.635 -2.010 H2 0TN 53 0TN H3 H3 H 0 1 N N N N N N -0.175 19.593 4.197 -0.546 -2.633 -3.505 H3 0TN 54 0TN H4 H4 H 0 1 N N N N N N 5.458 19.042 0.508 1.404 3.638 -2.222 H4 0TN 55 0TN H5 H5 H 0 1 N N N N N N 7.231 20.785 1.015 0.579 4.651 -0.306 H5 0TN 56 0TN H6 H6 H 0 1 N N N N N N 6.863 22.473 2.720 -0.861 3.478 1.077 H6 0TN 57 0TN H7 H7 H 0 1 N N N N N N 3.038 16.101 -0.976 3.396 2.629 -5.789 H7 0TN 58 0TN H8 H8 H 0 1 N N N N N N -1.066 16.580 1.794 2.005 -1.776 -6.632 H8 0TN 59 0TN H9 H9 H 0 1 N N N N N N -0.933 14.833 0.042 3.469 -0.714 -8.055 H9 0TN 60 0TN H10 H10 H 0 1 N N N N N N 1.154 14.518 -1.237 4.162 1.486 -7.633 H10 0TN 61 0TN H11 H11 H 0 1 N N N N N N 2.616 25.868 4.645 1.199 -1.390 3.708 H11 0TN 62 0TN H12 H12 H 0 1 N N N N N N 2.136 27.358 6.520 2.089 -1.220 5.815 H12 0TN 63 0TN H13 H13 H 0 1 N N N N N N 4.186 25.380 10.345 -0.308 2.257 7.692 H13 0TN 64 0TN H14 H14 H 0 1 N N N N N N 5.471 23.207 10.512 -1.978 3.615 6.975 H14 0TN 65 0TN H15 H15 H 0 1 N N N N N N 6.998 19.916 7.361 -4.370 4.012 3.019 H15 0TN 66 0TN H16 H16 H 0 1 N N N N N N 6.220 20.745 5.190 -3.443 2.353 1.683 H16 0TN 67 0TN H17 H17 H 0 1 N N N N N N 7.283 23.708 5.640 1.650 1.282 0.946 H17 0TN 68 0TN H18 H18 H 0 1 N N N N N N 9.069 25.169 4.866 3.511 0.212 0.070 H18 0TN 69 0TN H19 H19 H 0 1 N N N N N N 7.400 27.405 0.997 2.377 -4.277 0.402 H19 0TN 70 0TN H20 H20 H 0 1 N N N N N N 5.171 27.287 -0.101 0.576 -5.417 1.181 H20 0TN 71 0TN H21 H21 H 0 1 N N N N N N 1.193 24.920 0.810 -3.499 -4.223 3.064 H21 0TN 72 0TN H22 H22 H 0 1 N N N N N N 1.690 23.513 2.732 -3.415 -1.898 3.089 H22 0TN 73 0TN H23 H23 H 0 1 N N N N N N 2.858 26.874 8.847 1.276 0.381 7.261 H23 0TN 74 0TN H24 H24 H 0 1 N N N N N N 6.461 21.196 9.445 -3.567 4.313 5.164 H24 0TN 75 0TN H25 H25 H 0 1 N N N N N N 8.886 26.617 2.846 3.534 -2.096 -0.039 H25 0TN 76 0TN H26 H26 H 0 1 N N N N N N 2.896 26.368 -0.249 -1.710 -5.414 2.217 H26 0TN 77 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag 0TN C18 C14 DOUB Y N 1 N N 0TN C18 C17 SING Y N 2 N N 0TN C14 C13 SING Y N 3 N N 0TN C17 C16 DOUB Y N 4 N N 0TN C13 N4 DOUB Y N 5 N N 0TN C13 C15 SING Y N 6 N N 0TN C44 C37 DOUB Y N 7 N N 0TN C44 C35 SING Y N 8 N N 0TN C34 C35 DOUB Y N 9 N N 0TN C34 C33 SING Y N 10 N N 0TN N4 C7 SING Y N 11 N N 0TN C16 C15 SING Y N 12 N N 0TN C37 C38 SING Y N 13 N N 0TN C9 C11 DOUB Y N 14 N N 0TN C9 C8 SING Y N 15 N N 0TN C35 C36 SING Y N 16 N N 0TN C33 C32 DOUB Y N 17 N N 0TN C15 N3 DOUB Y N 18 N N 0TN C11 C12 SING Y N 19 N N 0TN C7 C8 DOUB Y N 20 N N 0TN C7 C6 SING Y N 21 N N 0TN C8 C10 SING Y N 22 N N 0TN N3 C6 SING Y N 23 N N 0TN C38 N12 DOUB Y N 24 N N 0TN C36 N12 SING Y N 25 N N 0TN C36 C29 DOUB Y N 26 N N 0TN C32 C29 SING Y N 27 N N 0TN C32 C43 SING Y N 28 N N 0TN C12 N1 DOUB Y N 29 N N 0TN C6 C5 DOUB Y N 30 N N 0TN N12 RU SING N N 31 Y N 0TN C10 N1 SING Y N 32 N N 0TN C10 C1 DOUB Y N 33 N N 0TN C29 N9 SING Y N 34 N N 0TN C43 C31 DOUB Y N 35 N N 0TN N1 RU SING N N 36 Y N 0TN C5 C1 SING Y N 37 N N 0TN C5 C4 SING Y N 38 N N 0TN C1 N2 SING Y N 39 N N 0TN N9 RU SING N N 40 Y N 0TN N9 C30 DOUB Y N 41 N N 0TN C4 C3 DOUB Y N 42 N N 0TN C31 C30 SING Y N 43 N N 0TN RU N2 SING N N 44 Y N 0TN RU N5 SING N N 45 Y N 0TN RU N8 SING N N 46 Y N 0TN N2 C2 DOUB Y N 47 N N 0TN C3 C2 SING Y N 48 N N 0TN C20 N5 DOUB Y N 49 N N 0TN C20 C21 SING Y N 50 N N 0TN N5 C19 SING Y N 51 N N 0TN N8 C28 DOUB Y N 52 N N 0TN N8 C26 SING Y N 53 N N 0TN C28 C27 SING Y N 54 N N 0TN C21 C41 DOUB Y N 55 N N 0TN C19 C26 DOUB Y N 56 N N 0TN C19 C22 SING Y N 57 N N 0TN C26 C25 SING Y N 58 N N 0TN C27 C42 DOUB Y N 59 N N 0TN C41 C22 SING Y N 60 N N 0TN C22 C23 DOUB Y N 61 N N 0TN C25 C42 SING Y N 62 N N 0TN C25 C24 DOUB Y N 63 N N 0TN C23 C24 SING Y N 64 N N 0TN C2 H1 SING N N 65 N N 0TN C3 H2 SING N N 66 N N 0TN C4 H3 SING N N 67 N N 0TN C9 H4 SING N N 68 N N 0TN C11 H5 SING N N 69 N N 0TN C12 H6 SING N N 70 N N 0TN C14 H7 SING N N 71 N N 0TN C16 H8 SING N N 72 N N 0TN C17 H9 SING N N 73 N N 0TN C18 H10 SING N N 74 N N 0TN C20 H11 SING N N 75 N N 0TN C21 H12 SING N N 76 N N 0TN C23 H13 SING N N 77 N N 0TN C24 H14 SING N N 78 N N 0TN C27 H15 SING N N 79 N N 0TN C28 H16 SING N N 80 N N 0TN C30 H17 SING N N 81 N N 0TN C31 H18 SING N N 82 N N 0TN C33 H19 SING N N 83 N N 0TN C34 H20 SING N N 84 N N 0TN C37 H21 SING N N 85 N N 0TN C38 H22 SING N N 86 N N 0TN C41 H23 SING N N 87 N N 0TN C42 H24 SING N N 88 N N 0TN C43 H25 SING N N 89 N N 0TN C44 H26 SING N N 90 N N # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 0TN SMILES ACDLabs 12.01 "n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13" 0TN InChI InChI 1.03 "InChI=1S/C18H10N4.2C12H8N2.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-10H;2*1-8H;" 0TN InChIKey InChI 1.03 OYSRBLHMGIHFCB-UHFFFAOYSA-N 0TN SMILES_CANONICAL CACTVS 3.370 "[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13" 0TN SMILES CACTVS 3.370 "[Ru]|1|2|3(|n4cccc5ccc6cccn|1c6c45)(|n7cccc8ccc9cccn|2c9c78)|n%10cccc%11c%10c%12n|3cccc%12c%13nc%14ccccc%14nc%11%13" 0TN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81" 0TN SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)nc3c4c5c6c(c3n2)C=CC=[N]6[Ru]78([N]5=CC=C4)([N]9=CC=Cc1c9c2c(cc1)C=CC=[N]72)[N]1=CC=Cc2c1c1c(cc2)C=CC=[N]81" # _pdbx_chem_comp_identifier.comp_id 0TN _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 12.01 _pdbx_chem_comp_identifier.identifier "(dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]ruthenium" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 0TN RU 6 octahedron octahedral OCT FindGeo 5JEU 1 0TN RU 6 octahedral octahedral OCT MetalCoord 5JEU # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id 0TN _pdbx_chem_comp_atom_coordination_sphere.atom_id RU _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Ru,N,N,N,N,N,N}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 5JEU # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0TN "Create component" 2012-06-07 RCSB 0TN "Initial release" 2013-03-20 RCSB 0TN "Other modification" 2026-07-17 RCSB 0TN "Other modification" 2026-07-31 RCSB #